1-(4-isothiocyanatobenzenesulfonyl)azepane

1-(4-isothiocyanatobenzenesulfonyl)azepane

CAS: 956576-60-6

Formula: C13H16N2O2S2

SMILES: O=S(=O)(N1CCCCCC1)C1=CC=C(C=C1)N=C=S

IUPAC: 1-(4-isothiocyanatobenzenesulfonyl)azepane

InChI: InChI=1S/C13H16N2O2S2/c16-19(17,15-9-3-1-2-4-10-15)13-7-5-12(6-8-13)14-11-18/h5-8H,1-4,9-10H2

Composition: C (52.68%), H (5.44%), N (9.45%), O (10.80%), S (21.63%)

Molar Mass: 296.4

Atom Count: 35

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	296.065320111
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	DXVSAGFLARHWIP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	81.82
Topological Polar Surface Area	49.74
Polarizability	31.61
Ring Count	2
Rotatable Bond Count	2

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